REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1jdz_1_C DATA FIRST_RESID 3 DATA SEQUENCE PVHILAKKGE VAERVLVVGD PGRARLLSTL LQNPKLTNEN RGFLVYTGKY DATA SEQUENCE NGETVSIATH GIGGPSIAIV LEELAMLGAN VFIRYGTTGA LVPYINLGEY DATA SEQUENCE IIVTGASYNQ GGLFYQYLRD NACVASTPDF ELTNKLVTSF SKRNLKYYVG DATA SEQUENCE NVFSSDAFYA EDEEFVKKWS SRGNIAVEME CATLFTLSKV KGWKSATVLV DATA SEQUENCE VSDNLAXXXX XXXXEELEKS VMDGAKAVLD TLTS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.317 177.300 0.028 0.000 1.155 3 P CA 0.000 63.131 63.100 0.052 0.000 0.800 3 P CB 0.000 31.724 31.700 0.040 0.000 0.726 4 V N -2.059 117.867 119.914 0.021 0.000 3.477 4 V HA 0.260 4.380 4.120 -0.000 0.000 0.297 4 V C 0.657 176.590 176.094 -0.267 0.000 1.433 4 V CA 0.789 63.015 62.300 -0.122 0.000 1.052 4 V CB -0.407 31.306 31.823 -0.183 0.000 0.895 4 V HN 0.545 nan 8.190 nan 0.000 0.438 5 H N 0.668 119.763 119.070 0.041 0.000 2.373 5 H HA 0.515 5.071 4.556 -0.000 0.000 0.290 5 H C 0.587 175.971 175.328 0.092 0.000 0.989 5 H CA 0.491 56.594 56.048 0.091 0.000 1.250 5 H CB 0.525 30.337 29.762 0.083 0.000 1.477 5 H HN 0.334 nan 8.280 nan 0.000 0.551 6 I N 2.737 123.402 120.570 0.158 0.000 2.307 6 I HA 0.101 4.271 4.170 -0.000 0.000 0.287 6 I C -0.327 175.818 176.117 0.046 0.000 1.054 6 I CA -0.040 61.311 61.300 0.084 0.000 1.218 6 I CB 1.227 39.241 38.000 0.022 0.000 1.398 6 I HN 0.151 nan 8.210 nan 0.000 0.475 7 L N 6.655 127.899 121.223 0.036 0.000 2.955 7 L HA 0.367 4.707 4.340 -0.000 0.000 0.238 7 L C 1.035 177.907 176.870 0.005 0.000 1.359 7 L CA -0.258 54.591 54.840 0.015 0.000 1.214 7 L CB -0.571 41.492 42.059 0.007 0.000 1.600 7 L HN 0.616 nan 8.230 nan 0.000 0.442 8 A N 0.403 123.224 122.820 0.003 0.000 2.322 8 A HA 0.447 4.767 4.320 -0.000 0.000 0.269 8 A C 0.485 178.067 177.584 -0.003 0.000 1.094 8 A CA -0.457 51.577 52.037 -0.005 0.000 0.807 8 A CB 0.680 19.674 19.000 -0.009 0.000 1.047 8 A HN 0.228 nan 8.150 nan 0.000 0.487 9 K N 0.731 121.129 120.400 -0.004 0.000 2.155 9 K HA 0.170 4.489 4.320 -0.000 0.000 0.237 9 K C 0.208 176.806 176.600 -0.002 0.000 1.040 9 K CA -0.525 55.761 56.287 -0.002 0.000 0.912 9 K CB 0.500 32.999 32.500 -0.002 0.000 1.137 9 K HN 0.743 nan 8.250 nan 0.000 0.498 10 K N 0.021 120.421 120.400 -0.001 0.000 2.401 10 K HA 0.022 4.342 4.320 -0.000 0.000 0.278 10 K C 0.466 177.065 176.600 -0.003 0.000 1.018 10 K CA 0.966 57.253 56.287 -0.001 0.000 0.981 10 K CB 0.046 32.547 32.500 0.001 0.000 0.933 10 K HN 0.728 nan 8.250 nan 0.000 0.477 11 G N 3.026 111.824 108.800 -0.005 0.000 2.249 11 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.273 11 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.273 11 G C 0.298 175.194 174.900 -0.006 0.000 1.036 11 G CA 0.762 45.858 45.100 -0.006 0.000 0.824 11 G HN 0.856 nan 8.290 nan 0.000 0.504 12 E N -1.641 118.554 120.200 -0.007 0.000 2.465 12 E HA 0.244 4.594 4.350 -0.000 0.000 0.209 12 E C 0.694 177.290 176.600 -0.008 0.000 0.951 12 E CA 0.107 56.504 56.400 -0.005 0.000 0.997 12 E CB 0.837 30.534 29.700 -0.006 0.000 1.025 12 E HN 0.342 nan 8.360 nan 0.000 0.500 13 V N 1.865 121.770 119.914 -0.015 0.000 2.427 13 V HA 0.449 4.569 4.120 -0.000 0.000 0.286 13 V C 0.265 176.337 176.094 -0.037 0.000 1.034 13 V CA -0.707 61.580 62.300 -0.022 0.000 0.893 13 V CB 1.258 33.065 31.823 -0.026 0.000 0.982 13 V HN 0.148 nan 8.190 nan 0.000 0.452 14 A N 3.284 126.079 122.820 -0.041 0.000 2.346 14 A HA 0.355 4.675 4.320 -0.000 0.000 0.252 14 A C 1.052 178.570 177.584 -0.109 0.000 1.089 14 A CA -0.148 51.855 52.037 -0.058 0.000 0.797 14 A CB 0.189 19.163 19.000 -0.043 0.000 1.047 14 A HN 0.935 nan 8.150 nan 0.000 0.494 15 E N -0.328 119.804 120.200 -0.113 0.000 2.152 15 E HA -0.083 4.267 4.350 -0.000 0.000 0.192 15 E C 0.031 176.485 176.600 -0.243 0.000 0.983 15 E CA 0.760 57.060 56.400 -0.166 0.000 0.818 15 E CB 0.090 29.723 29.700 -0.113 0.000 0.758 15 E HN 0.481 nan 8.360 nan 0.000 0.467 16 R N 0.183 120.576 120.500 -0.178 0.000 2.312 16 R HA 0.346 4.686 4.340 -0.000 0.000 0.311 16 R C -1.125 175.076 176.300 -0.166 0.000 1.004 16 R CA -0.266 55.722 56.100 -0.187 0.000 0.902 16 R CB 1.675 31.911 30.300 -0.108 0.000 1.073 16 R HN -0.175 nan 8.270 nan 0.000 0.457 17 V N 4.158 123.960 119.914 -0.187 0.000 2.686 17 V HA 0.366 4.486 4.120 -0.000 0.000 0.306 17 V C -0.804 175.318 176.094 0.047 0.000 1.065 17 V CA -0.906 61.363 62.300 -0.052 0.000 0.894 17 V CB 2.143 33.969 31.823 0.006 0.000 1.004 17 V HN 0.602 nan 8.190 nan 0.000 0.424 18 L N 6.356 127.613 121.223 0.056 0.000 2.257 18 L HA 0.727 5.067 4.340 -0.000 0.000 0.290 18 L C -0.427 176.527 176.870 0.140 0.000 1.044 18 L CA -0.528 54.363 54.840 0.085 0.000 0.810 18 L CB 1.355 43.430 42.059 0.028 0.000 1.193 18 L HN 0.675 nan 8.230 nan 0.000 0.425 19 V N 4.502 124.531 119.914 0.191 0.000 2.435 19 V HA 0.753 4.873 4.120 -0.000 0.000 0.290 19 V C -0.229 175.980 176.094 0.191 0.000 1.030 19 V CA -0.520 61.901 62.300 0.201 0.000 0.881 19 V CB 1.341 33.312 31.823 0.247 0.000 0.983 19 V HN 0.573 nan 8.190 nan 0.000 0.445 20 V N 1.801 121.727 119.914 0.019 0.000 3.001 20 V HA 0.926 5.046 4.120 -0.000 0.000 0.314 20 V C 0.932 176.647 176.094 -0.632 0.000 1.099 20 V CA 0.258 62.471 62.300 -0.144 0.000 0.989 20 V CB 1.592 33.391 31.823 -0.040 0.000 1.040 20 V HN 0.977 nan 8.190 nan 0.000 0.434 21 G N 0.717 109.112 108.800 -0.675 0.000 2.453 21 G HA2 0.010 3.970 3.960 -0.000 0.000 0.215 21 G HA3 0.010 3.970 3.960 -0.000 0.000 0.215 21 G C 0.286 175.033 174.900 -0.255 0.000 1.147 21 G CA 0.841 45.524 45.100 -0.696 0.000 0.802 21 G HN 0.852 nan 8.290 nan 0.000 0.535 22 D N 0.011 120.314 120.400 -0.162 0.000 2.317 22 D HA 0.345 4.985 4.640 -0.000 0.000 0.234 22 D C -1.471 174.805 176.300 -0.039 0.000 1.112 22 D CA -2.521 51.429 54.000 -0.082 0.000 0.840 22 D CB 1.928 42.685 40.800 -0.071 0.000 1.078 22 D HN -0.099 nan 8.370 nan 0.000 0.486 23 P HA -0.098 nan 4.420 nan 0.000 0.217 23 P C 1.320 178.648 177.300 0.048 0.000 1.151 23 P CA 1.346 64.464 63.100 0.030 0.000 0.849 23 P CB 0.212 31.915 31.700 0.004 0.000 0.787 24 G N -0.083 108.724 108.800 0.013 0.000 2.440 24 G HA2 -0.303 3.658 3.960 -0.000 0.000 0.218 24 G HA3 -0.303 3.658 3.960 -0.000 0.000 0.218 24 G C 1.726 176.633 174.900 0.011 0.000 1.154 24 G CA 0.874 45.981 45.100 0.012 0.000 0.767 24 G HN 0.262 nan 8.290 nan 0.000 0.552 25 R N 0.534 121.035 120.500 0.001 0.000 2.090 25 R HA 0.159 4.499 4.340 -0.000 0.000 0.228 25 R C 2.818 179.131 176.300 0.021 0.000 1.110 25 R CA 1.327 57.428 56.100 0.001 0.000 0.973 25 R CB -0.382 29.905 30.300 -0.021 0.000 0.869 25 R HN 0.258 nan 8.270 nan 0.000 0.440 26 A N 1.687 124.541 122.820 0.057 0.000 1.883 26 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 26 A C 2.234 179.842 177.584 0.039 0.000 1.186 26 A CA 1.594 53.705 52.037 0.122 0.000 0.624 26 A CB -0.680 18.454 19.000 0.223 0.000 0.822 26 A HN 0.450 nan 8.150 nan 0.000 0.444 27 R N -0.729 119.807 120.500 0.059 0.000 2.070 27 R HA -0.140 4.200 4.340 -0.000 0.000 0.232 27 R C 2.132 178.290 176.300 -0.235 0.000 1.138 27 R CA 1.844 57.842 56.100 -0.171 0.000 0.936 27 R CB -0.599 29.727 30.300 0.042 0.000 0.839 27 R HN 0.404 nan 8.270 nan 0.000 0.429 28 L N 1.540 122.707 121.223 -0.094 0.000 2.013 28 L HA -0.183 4.157 4.340 -0.000 0.000 0.212 28 L C 2.175 178.996 176.870 -0.081 0.000 1.073 28 L CA 1.759 56.557 54.840 -0.070 0.000 0.753 28 L CB -0.538 41.506 42.059 -0.024 0.000 0.890 28 L HN 0.305 nan 8.230 nan 0.000 0.432 29 L N -0.576 120.608 121.223 -0.065 0.000 2.201 29 L HA -0.150 4.190 4.340 -0.000 0.000 0.212 29 L C 2.520 179.330 176.870 -0.101 0.000 1.105 29 L CA 1.180 55.993 54.840 -0.043 0.000 0.775 29 L CB -0.709 41.359 42.059 0.016 0.000 0.913 29 L HN 0.540 nan 8.230 nan 0.000 0.440 30 S N -1.384 114.180 115.700 -0.228 0.000 2.500 30 S HA -0.145 4.325 4.470 -0.000 0.000 0.239 30 S C 1.793 176.287 174.600 -0.178 0.000 0.989 30 S CA 1.196 59.222 58.200 -0.289 0.000 0.951 30 S CB -0.865 61.862 63.200 -0.789 0.000 0.759 30 S HN 0.576 nan 8.310 nan 0.000 0.523 31 T N -0.595 113.876 114.554 -0.138 0.000 3.215 31 T HA 0.301 4.651 4.350 -0.000 0.000 0.254 31 T C 1.174 175.861 174.700 -0.022 0.000 1.149 31 T CA 0.101 62.157 62.100 -0.073 0.000 1.042 31 T CB -0.514 68.317 68.868 -0.060 0.000 0.966 31 T HN 0.452 nan 8.240 nan 0.000 0.534 32 L N -0.053 121.167 121.223 -0.005 0.000 2.616 32 L HA 0.444 4.784 4.340 -0.000 0.000 0.229 32 L C 0.701 177.648 176.870 0.128 0.000 1.110 32 L CA -0.144 54.732 54.840 0.060 0.000 0.884 32 L CB 0.033 42.124 42.059 0.054 0.000 1.115 32 L HN 0.258 nan 8.230 nan 0.000 0.481 33 L N -1.046 120.221 121.223 0.073 0.000 2.448 33 L HA 0.227 4.567 4.340 -0.000 0.000 0.258 33 L C 1.016 177.921 176.870 0.058 0.000 1.104 33 L CA -0.380 54.520 54.840 0.100 0.000 0.800 33 L CB 0.810 42.906 42.059 0.061 0.000 1.241 33 L HN 0.043 nan 8.230 nan 0.000 0.472 34 Q N 0.250 120.081 119.800 0.051 0.000 1.879 34 Q HA 0.023 4.363 4.340 -0.000 0.000 0.214 34 Q C 0.168 176.180 176.000 0.020 0.000 0.973 34 Q CA 0.982 56.798 55.803 0.022 0.000 0.856 34 Q CB 0.131 28.875 28.738 0.011 0.000 0.907 34 Q HN 0.466 nan 8.270 nan 0.000 0.436 35 N N 1.564 120.280 118.700 0.026 0.000 3.112 35 N HA 0.238 4.978 4.740 -0.000 0.000 0.270 35 N C -2.550 172.987 175.510 0.044 0.000 1.385 35 N CA -0.957 52.110 53.050 0.028 0.000 0.986 35 N CB 1.069 39.570 38.487 0.023 0.000 1.261 35 N HN 0.225 nan 8.380 nan 0.000 0.495 36 P HA 0.070 nan 4.420 nan 0.000 0.268 36 P C -0.543 176.836 177.300 0.132 0.000 1.204 36 P CA 0.085 63.240 63.100 0.092 0.000 0.768 36 P CB 0.924 32.655 31.700 0.051 0.000 0.842 37 K N 2.208 122.702 120.400 0.157 0.000 2.316 37 K HA 0.543 4.863 4.320 -0.000 0.000 0.251 37 K C -0.912 175.767 176.600 0.131 0.000 0.934 37 K CA -1.356 55.008 56.287 0.128 0.000 0.802 37 K CB 1.455 33.994 32.500 0.064 0.000 1.171 37 K HN 0.155 nan 8.250 nan 0.000 0.426 38 L N 3.282 124.535 121.223 0.050 0.000 2.295 38 L HA 0.165 4.505 4.340 -0.000 0.000 0.288 38 L C 0.885 177.680 176.870 -0.126 0.000 1.079 38 L CA 0.474 55.209 54.840 -0.176 0.000 0.830 38 L CB 0.872 42.831 42.059 -0.167 0.000 1.200 38 L HN 0.995 nan 8.230 nan 0.000 0.438 39 T N 1.254 115.726 114.554 -0.137 0.000 3.107 39 T HA 0.191 4.541 4.350 -0.000 0.000 0.249 39 T C 0.573 175.229 174.700 -0.073 0.000 1.096 39 T CA -0.044 62.011 62.100 -0.074 0.000 1.012 39 T CB -0.377 68.466 68.868 -0.041 0.000 0.977 39 T HN 0.614 nan 8.240 nan 0.000 0.527 40 N N 0.445 119.076 118.700 -0.114 0.000 2.647 40 N HA 0.046 4.786 4.740 -0.000 0.000 0.259 40 N C -0.575 174.886 175.510 -0.082 0.000 1.098 40 N CA -0.205 52.806 53.050 -0.066 0.000 0.984 40 N CB 1.959 40.435 38.487 -0.019 0.000 1.683 40 N HN 0.470 nan 8.380 nan 0.000 0.501 41 E N 1.337 121.512 120.200 -0.041 0.000 2.639 41 E HA 0.062 4.412 4.350 -0.000 0.000 0.225 41 E C -0.381 176.214 176.600 -0.008 0.000 0.921 41 E CA -0.414 55.962 56.400 -0.040 0.000 1.184 41 E CB 0.074 29.742 29.700 -0.053 0.000 1.160 41 E HN 0.409 nan 8.360 nan 0.000 0.547 42 N N 2.335 121.048 118.700 0.021 0.000 2.293 42 N HA -0.101 4.639 4.740 -0.000 0.000 0.253 42 N C -0.029 175.509 175.510 0.047 0.000 1.248 42 N CA 0.812 53.882 53.050 0.034 0.000 0.845 42 N CB 0.223 38.744 38.487 0.056 0.000 1.073 42 N HN 0.235 nan 8.380 nan 0.000 0.464 43 R N 1.865 122.351 120.500 -0.022 0.000 3.932 43 R HA -0.247 4.093 4.340 -0.000 0.000 0.318 43 R C 0.940 177.019 176.300 -0.368 0.000 1.219 43 R CA 0.891 56.913 56.100 -0.130 0.000 0.889 43 R CB -2.014 28.285 30.300 -0.002 0.000 1.309 43 R HN 1.006 nan 8.270 nan 0.000 0.537 44 G N -0.852 107.808 108.800 -0.233 0.000 2.176 44 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.253 44 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.253 44 G C 0.130 174.891 174.900 -0.233 0.000 0.979 44 G CA 0.227 45.176 45.100 -0.252 0.000 0.641 44 G HN 0.347 nan 8.290 nan 0.000 0.530 45 F N 1.909 121.850 119.950 -0.015 0.000 2.566 45 F HA 0.456 4.983 4.527 0.000 0.000 0.349 45 F C 1.315 177.085 175.800 -0.052 0.000 1.245 45 F CA -0.743 57.244 58.000 -0.022 0.000 1.169 45 F CB 0.280 39.278 39.000 -0.003 0.000 1.470 45 F HN -0.034 nan 8.300 nan 0.000 0.634 46 L N 3.759 125.037 121.223 0.092 0.000 2.455 46 L HA 0.274 4.614 4.340 -0.000 0.000 0.272 46 L C -0.192 176.640 176.870 -0.063 0.000 1.174 46 L CA -0.381 54.430 54.840 -0.048 0.000 0.869 46 L CB 0.391 42.443 42.059 -0.013 0.000 1.130 46 L HN 0.176 nan 8.230 nan 0.000 0.474 47 V N 3.848 123.626 119.914 -0.226 0.000 2.577 47 V HA 0.426 4.546 4.120 -0.000 0.000 0.303 47 V C -0.884 175.033 176.094 -0.294 0.000 1.042 47 V CA -0.663 61.558 62.300 -0.132 0.000 0.872 47 V CB 1.706 33.497 31.823 -0.054 0.000 0.998 47 V HN 0.410 nan 8.190 nan 0.000 0.423 48 Y N 1.394 121.709 120.300 0.025 0.000 2.485 48 Y HA 0.741 5.291 4.550 -0.000 0.000 0.345 48 Y C 0.471 176.379 175.900 0.014 0.000 0.998 48 Y CA -0.734 57.378 58.100 0.019 0.000 1.059 48 Y CB 2.589 41.061 38.460 0.019 0.000 1.234 48 Y HN 0.513 nan 8.280 nan 0.000 0.461 49 T N 1.707 116.360 114.554 0.165 0.000 2.879 49 T HA 0.723 5.073 4.350 -0.000 0.000 0.290 49 T C -0.145 174.609 174.700 0.089 0.000 0.993 49 T CA -0.736 61.420 62.100 0.094 0.000 0.975 49 T CB 1.408 70.305 68.868 0.049 0.000 0.981 49 T HN 0.989 nan 8.240 nan 0.000 0.439 50 G N 2.120 110.964 108.800 0.073 0.000 2.731 50 G HA2 0.648 4.608 3.960 -0.000 0.000 0.309 50 G HA3 0.648 4.608 3.960 -0.000 0.000 0.309 50 G C -1.709 173.228 174.900 0.062 0.000 1.273 50 G CA -0.716 44.422 45.100 0.064 0.000 0.798 50 G HN 0.479 nan 8.290 nan 0.000 0.509 51 K N -0.687 119.752 120.400 0.065 0.000 2.208 51 K HA 0.588 4.908 4.320 -0.000 0.000 0.247 51 K C -1.992 174.688 176.600 0.134 0.000 0.953 51 K CA -0.671 55.660 56.287 0.073 0.000 0.837 51 K CB 2.609 35.128 32.500 0.032 0.000 1.131 51 K HN 0.531 nan 8.250 nan 0.000 0.431 52 Y N 0.855 121.142 120.300 -0.022 0.000 2.399 52 Y HA 0.096 4.646 4.550 0.000 0.000 0.327 52 Y C -0.594 175.287 175.900 -0.032 0.000 1.111 52 Y CA -0.586 57.497 58.100 -0.029 0.000 1.047 52 Y CB 1.106 39.546 38.460 -0.034 0.000 1.259 52 Y HN 0.808 nan 8.280 nan 0.000 0.434 53 N N 3.963 122.373 118.700 -0.484 0.000 2.710 53 N HA -0.211 4.529 4.740 -0.000 0.000 0.249 53 N C 0.936 176.376 175.510 -0.115 0.000 1.059 53 N CA 2.210 55.076 53.050 -0.307 0.000 0.720 53 N CB -0.971 37.355 38.487 -0.267 0.000 0.983 53 N HN 1.417 nan 8.380 nan 0.000 0.544 54 G N -2.259 106.491 108.800 -0.084 0.000 2.205 54 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.261 54 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.261 54 G C -0.204 174.691 174.900 -0.008 0.000 0.980 54 G CA 0.656 45.733 45.100 -0.040 0.000 0.632 54 G HN 0.447 nan 8.290 nan 0.000 0.533 55 E N 0.903 121.113 120.200 0.016 0.000 2.191 55 E HA 0.500 4.850 4.350 -0.000 0.000 0.274 55 E C -0.001 176.625 176.600 0.043 0.000 0.948 55 E CA -0.319 56.099 56.400 0.029 0.000 0.802 55 E CB 1.277 30.998 29.700 0.035 0.000 1.137 55 E HN 0.136 nan 8.360 nan 0.000 0.397 56 T N 1.163 115.731 114.554 0.023 0.000 2.901 56 T HA 0.331 4.681 4.350 -0.000 0.000 0.301 56 T C -0.040 174.668 174.700 0.014 0.000 1.012 56 T CA -0.159 61.953 62.100 0.021 0.000 1.135 56 T CB 0.678 69.550 68.868 0.006 0.000 0.936 56 T HN 0.233 nan 8.240 nan 0.000 0.539 57 V N 2.084 122.009 119.914 0.019 0.000 3.242 57 V HA 0.680 4.800 4.120 -0.000 0.000 0.298 57 V C -1.379 174.722 176.094 0.011 0.000 1.352 57 V CA -0.606 61.693 62.300 -0.001 0.000 1.052 57 V CB 2.794 34.612 31.823 -0.008 0.000 1.101 57 V HN 0.935 nan 8.190 nan 0.000 0.446 58 S N 3.314 119.016 115.700 0.002 0.000 2.599 58 S HA 0.776 5.246 4.470 -0.000 0.000 0.287 58 S C -1.060 173.571 174.600 0.051 0.000 1.105 58 S CA -0.543 57.678 58.200 0.036 0.000 0.899 58 S CB 1.843 65.058 63.200 0.024 0.000 1.100 58 S HN 0.626 nan 8.310 nan 0.000 0.482 59 I N 1.658 122.289 120.570 0.103 0.000 2.418 59 I HA 0.683 4.853 4.170 -0.000 0.000 0.287 59 I C -0.276 175.930 176.117 0.148 0.000 1.008 59 I CA -0.545 60.827 61.300 0.121 0.000 1.104 59 I CB 1.618 39.695 38.000 0.129 0.000 1.264 59 I HN 0.718 nan 8.210 nan 0.000 0.438 60 A N 3.929 126.819 122.820 0.117 0.000 2.401 60 A HA 0.817 5.137 4.320 -0.000 0.000 0.310 60 A C -0.467 177.160 177.584 0.071 0.000 1.075 60 A CA -0.548 51.545 52.037 0.094 0.000 0.746 60 A CB 1.540 20.581 19.000 0.067 0.000 1.277 60 A HN 0.565 nan 8.150 nan 0.000 0.425 61 T N 1.463 116.065 114.554 0.081 0.000 2.806 61 T HA 0.426 4.776 4.350 -0.000 0.000 0.290 61 T C 0.552 175.318 174.700 0.111 0.000 0.966 61 T CA 0.276 62.418 62.100 0.070 0.000 1.060 61 T CB 0.397 69.365 68.868 0.166 0.000 0.927 61 T HN 0.837 nan 8.240 nan 0.000 0.485 62 H N 0.489 119.614 119.070 0.092 0.000 2.893 62 H HA 0.543 5.099 4.556 -0.000 0.000 0.270 62 H C 1.021 176.439 175.328 0.149 0.000 1.095 62 H CA -0.245 55.799 56.048 -0.006 0.000 1.186 62 H CB -0.272 29.428 29.762 -0.103 0.000 1.562 62 H HN 0.928 nan 8.280 nan 0.000 0.536 63 G N 0.824 109.784 108.800 0.266 0.000 2.645 63 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.246 63 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.246 63 G C -0.443 174.604 174.900 0.245 0.000 1.322 63 G CA -0.095 45.156 45.100 0.251 0.000 0.898 63 G HN 0.416 nan 8.290 nan 0.000 0.573 64 I N 1.747 122.399 120.570 0.138 0.000 2.412 64 I HA 0.610 4.780 4.170 -0.000 0.000 0.296 64 I C 0.900 177.052 176.117 0.058 0.000 0.987 64 I CA 0.318 61.669 61.300 0.086 0.000 1.180 64 I CB 1.128 39.136 38.000 0.013 0.000 1.340 64 I HN 2.093 nan 8.210 nan 0.000 0.455 65 G N 3.495 112.307 108.800 0.020 0.000 2.675 65 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.686 65 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.686 65 G C 0.516 175.380 174.900 -0.061 0.000 1.215 65 G CA -0.433 44.658 45.100 -0.014 0.000 0.777 65 G HN 0.985 nan 8.290 nan 0.000 0.638 66 G N 0.714 109.469 108.800 -0.076 0.000 2.459 66 G HA2 0.020 3.980 3.960 -0.000 0.000 0.217 66 G HA3 0.020 3.980 3.960 -0.000 0.000 0.217 66 G C 0.175 175.004 174.900 -0.119 0.000 1.183 66 G CA 2.075 47.097 45.100 -0.130 0.000 0.776 66 G HN 0.715 nan 8.290 nan 0.000 0.552 67 P HA -0.090 nan 4.420 nan 0.000 0.216 67 P C 2.242 179.508 177.300 -0.056 0.000 1.150 67 P CA 1.772 64.845 63.100 -0.045 0.000 0.837 67 P CB -0.046 31.649 31.700 -0.009 0.000 0.786 68 S N -1.144 114.538 115.700 -0.031 0.000 2.345 68 S HA -0.094 4.376 4.470 -0.000 0.000 0.219 68 S C 1.848 176.381 174.600 -0.112 0.000 1.031 68 S CA 0.693 58.891 58.200 -0.003 0.000 0.984 68 S CB -0.955 62.318 63.200 0.121 0.000 0.874 68 S HN 0.001 nan 8.310 nan 0.000 0.451 69 I N 1.116 121.601 120.570 -0.142 0.000 2.493 69 I HA -0.090 4.080 4.170 -0.000 0.000 0.254 69 I C 2.289 178.246 176.117 -0.267 0.000 1.160 69 I CA 1.096 62.243 61.300 -0.255 0.000 1.445 69 I CB -0.433 37.299 38.000 -0.446 0.000 1.086 69 I HN 0.406 nan 8.210 nan 0.000 0.433 70 A N 1.192 123.889 122.820 -0.205 0.000 1.877 70 A HA -0.197 4.123 4.320 -0.000 0.000 0.216 70 A C 2.210 179.716 177.584 -0.130 0.000 1.186 70 A CA 1.720 53.669 52.037 -0.148 0.000 0.620 70 A CB -0.847 18.118 19.000 -0.059 0.000 0.822 70 A HN 0.484 nan 8.150 nan 0.000 0.443 71 I N -0.379 120.085 120.570 -0.177 0.000 2.163 71 I HA -0.239 3.931 4.170 -0.000 0.000 0.243 71 I C 2.388 178.317 176.117 -0.313 0.000 1.085 71 I CA 1.347 62.496 61.300 -0.252 0.000 1.347 71 I CB -0.324 37.427 38.000 -0.415 0.000 1.044 71 I HN 0.167 nan 8.210 nan 0.000 0.408 72 V N 1.004 120.670 119.914 -0.413 0.000 2.332 72 V HA -0.285 3.835 4.120 -0.000 0.000 0.248 72 V C 2.356 178.242 176.094 -0.347 0.000 1.055 72 V CA 1.743 63.773 62.300 -0.449 0.000 1.038 72 V CB -0.533 30.974 31.823 -0.528 0.000 0.651 72 V HN 0.366 nan 8.190 nan 0.000 0.450 73 L N -0.544 120.445 121.223 -0.391 0.000 2.056 73 L HA -0.136 4.204 4.340 -0.000 0.000 0.207 73 L C 2.728 179.337 176.870 -0.435 0.000 1.078 73 L CA 1.456 55.936 54.840 -0.601 0.000 0.749 73 L CB -0.660 41.009 42.059 -0.649 0.000 0.901 73 L HN 0.339 nan 8.230 nan 0.000 0.433 74 E N 0.223 120.348 120.200 -0.124 0.000 2.110 74 E HA -0.222 4.128 4.350 -0.000 0.000 0.193 74 E C 2.018 178.619 176.600 0.002 0.000 0.988 74 E CA 1.244 57.691 56.400 0.078 0.000 0.804 74 E CB -0.061 29.720 29.700 0.135 0.000 0.745 74 E HN 0.604 nan 8.360 nan 0.000 0.458 75 E N 0.533 120.695 120.200 -0.063 0.000 2.107 75 E HA -0.072 4.278 4.350 -0.000 0.000 0.191 75 E C 2.364 178.937 176.600 -0.045 0.000 0.982 75 E CA 0.384 56.764 56.400 -0.034 0.000 0.809 75 E CB -0.042 29.637 29.700 -0.035 0.000 0.756 75 E HN 0.218 nan 8.360 nan 0.000 0.459 76 L N 0.774 121.945 121.223 -0.086 0.000 2.093 76 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 76 L C 2.604 179.449 176.870 -0.042 0.000 1.085 76 L CA 0.871 55.689 54.840 -0.037 0.000 0.755 76 L CB -0.439 41.642 42.059 0.036 0.000 0.904 76 L HN 0.118 nan 8.230 nan 0.000 0.435 77 A N -0.038 122.722 122.820 -0.100 0.000 1.902 77 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 77 A C 2.278 179.869 177.584 0.011 0.000 1.181 77 A CA 1.646 53.612 52.037 -0.118 0.000 0.623 77 A CB -0.439 18.446 19.000 -0.191 0.000 0.818 77 A HN 0.355 nan 8.150 nan 0.000 0.443 78 M N -0.716 118.905 119.600 0.036 0.000 2.229 78 M HA 0.010 4.490 4.480 -0.000 0.000 0.264 78 M C 1.402 177.715 176.300 0.022 0.000 1.063 78 M CA 1.016 56.346 55.300 0.051 0.000 1.114 78 M CB -0.320 32.312 32.600 0.053 0.000 1.387 78 M HN 0.273 nan 8.290 nan 0.000 0.420 79 L N -0.317 120.907 121.223 0.002 0.000 2.627 79 L HA 0.128 4.468 4.340 -0.000 0.000 0.233 79 L C 1.251 178.109 176.870 -0.020 0.000 1.144 79 L CA 0.302 55.138 54.840 -0.007 0.000 0.892 79 L CB -0.367 41.685 42.059 -0.011 0.000 1.039 79 L HN 0.639 nan 8.230 nan 0.000 0.442 80 G N -0.694 108.090 108.800 -0.026 0.000 2.201 80 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.212 80 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.212 80 G C 0.326 175.167 174.900 -0.099 0.000 0.994 80 G CA -0.168 44.906 45.100 -0.043 0.000 0.644 80 G HN 0.423 nan 8.290 nan 0.000 0.508 81 A N 0.590 123.320 122.820 -0.150 0.000 2.340 81 A HA 0.711 5.031 4.320 -0.000 0.000 0.268 81 A C 0.936 178.242 177.584 -0.462 0.000 1.100 81 A CA 0.592 52.436 52.037 -0.322 0.000 0.803 81 A CB 0.174 18.969 19.000 -0.341 0.000 1.043 81 A HN 1.112 nan 8.150 nan 0.000 0.488 82 N N 0.063 118.416 118.700 -0.579 0.000 1.986 82 N HA 0.144 4.884 4.740 -0.000 0.000 0.227 82 N C -1.180 174.079 175.510 -0.417 0.000 1.387 82 N CA -0.123 52.676 53.050 -0.418 0.000 0.810 82 N CB 0.820 39.256 38.487 -0.086 0.000 1.140 82 N HN 0.270 nan 8.380 nan 0.000 0.504 83 V N 1.874 121.384 119.914 -0.674 0.000 2.483 83 V HA 0.524 4.644 4.120 -0.000 0.000 0.297 83 V C -1.481 174.238 176.094 -0.625 0.000 1.027 83 V CA -0.456 61.598 62.300 -0.411 0.000 0.855 83 V CB 0.970 32.664 31.823 -0.216 0.000 0.995 83 V HN 0.101 nan 8.190 nan 0.000 0.424 84 F N 4.890 124.843 119.950 0.004 0.000 2.529 84 F HA 0.657 5.184 4.527 0.000 0.000 0.320 84 F C -0.053 175.778 175.800 0.051 0.000 1.118 84 F CA -0.633 57.369 58.000 0.003 0.000 0.915 84 F CB 1.953 40.943 39.000 -0.017 0.000 1.161 84 F HN 0.223 nan 8.300 nan 0.000 0.445 85 I N 3.611 124.315 120.570 0.224 0.000 2.437 85 I HA 0.331 4.501 4.170 -0.000 0.000 0.279 85 I C -0.182 176.052 176.117 0.196 0.000 1.028 85 I CA -0.635 60.770 61.300 0.176 0.000 1.142 85 I CB 1.573 39.627 38.000 0.090 0.000 1.266 85 I HN 0.601 nan 8.210 nan 0.000 0.461 86 R N 5.319 125.940 120.500 0.202 0.000 2.543 86 R HA 0.203 4.543 4.340 -0.000 0.000 0.277 86 R C -1.670 174.799 176.300 0.282 0.000 1.074 86 R CA 0.063 56.289 56.100 0.211 0.000 1.076 86 R CB 0.768 31.134 30.300 0.111 0.000 0.993 86 R HN 0.492 nan 8.270 nan 0.000 0.459 87 Y N 3.481 123.852 120.300 0.119 0.000 2.322 87 Y HA 0.528 5.078 4.550 0.000 0.000 0.324 87 Y C -0.678 175.284 175.900 0.103 0.000 1.027 87 Y CA -0.342 57.824 58.100 0.110 0.000 1.179 87 Y CB 1.416 39.934 38.460 0.097 0.000 1.136 87 Y HN 0.813 nan 8.280 nan 0.000 0.449 88 G N 2.045 110.790 108.800 -0.092 0.000 2.846 88 G HA2 0.541 4.501 3.960 -0.000 0.000 0.299 88 G HA3 0.541 4.501 3.960 -0.000 0.000 0.299 88 G C -1.022 173.796 174.900 -0.136 0.000 1.242 88 G CA -0.374 44.633 45.100 -0.155 0.000 0.800 88 G HN 0.648 nan 8.290 nan 0.000 0.538 89 T N -2.812 111.701 114.554 -0.068 0.000 2.940 89 T HA 0.742 5.092 4.350 -0.000 0.000 0.288 89 T C -0.352 174.352 174.700 0.007 0.000 1.033 89 T CA -0.359 61.722 62.100 -0.032 0.000 1.033 89 T CB 2.046 70.894 68.868 -0.033 0.000 1.079 89 T HN 0.894 nan 8.240 nan 0.000 0.496 90 T N -0.741 113.824 114.554 0.018 0.000 2.816 90 T HA 0.692 5.042 4.350 -0.000 0.000 0.299 90 T C -0.781 173.931 174.700 0.019 0.000 1.230 90 T CA -0.432 61.683 62.100 0.024 0.000 1.007 90 T CB 1.381 70.270 68.868 0.035 0.000 1.289 90 T HN 1.172 nan 8.240 nan 0.000 0.508 91 G N 1.241 110.050 108.800 0.015 0.000 2.502 91 G HA2 0.654 4.614 3.960 -0.000 0.000 0.311 91 G HA3 0.654 4.614 3.960 -0.000 0.000 0.311 91 G C -0.004 174.901 174.900 0.009 0.000 1.270 91 G CA -0.145 44.957 45.100 0.004 0.000 0.948 91 G HN 0.967 nan 8.290 nan 0.000 0.487 92 A N 2.048 124.858 122.820 -0.017 0.000 2.466 92 A HA 0.483 4.803 4.320 -0.000 0.000 0.238 92 A C 0.910 178.472 177.584 -0.037 0.000 1.074 92 A CA -0.118 51.889 52.037 -0.051 0.000 0.774 92 A CB 0.393 19.326 19.000 -0.111 0.000 1.015 92 A HN 0.763 nan 8.150 nan 0.000 0.498 93 L N 1.425 122.615 121.223 -0.055 0.000 2.858 93 L HA 0.192 4.532 4.340 -0.000 0.000 0.251 93 L C -0.230 176.579 176.870 -0.102 0.000 1.149 93 L CA -0.025 54.801 54.840 -0.023 0.000 0.955 93 L CB 0.206 42.285 42.059 0.033 0.000 1.289 93 L HN 0.628 nan 8.230 nan 0.000 0.542 94 V N -4.577 115.200 119.914 -0.228 0.000 2.864 94 V HA 0.491 4.611 4.120 -0.000 0.000 0.314 94 V C -1.881 173.971 176.094 -0.404 0.000 1.073 94 V CA -1.552 60.523 62.300 -0.375 0.000 0.956 94 V CB 1.586 32.994 31.823 -0.691 0.000 1.023 94 V HN -0.194 nan 8.190 nan 0.000 0.435 95 P HA -0.154 nan 4.420 nan 0.000 0.216 95 P C 1.473 178.683 177.300 -0.150 0.000 1.153 95 P CA 1.867 64.866 63.100 -0.169 0.000 0.848 95 P CB -0.113 31.554 31.700 -0.055 0.000 0.787 96 Y N -0.578 119.676 120.300 -0.077 0.000 2.574 96 Y HA 0.184 4.734 4.550 0.000 0.000 0.294 96 Y C 1.192 177.014 175.900 -0.130 0.000 1.142 96 Y CA -0.740 57.312 58.100 -0.079 0.000 1.314 96 Y CB -1.750 36.673 38.460 -0.061 0.000 0.991 96 Y HN -0.190 nan 8.280 nan 0.000 0.555 97 I N 2.871 123.280 120.570 -0.269 0.000 2.371 97 I HA 0.071 4.241 4.170 -0.000 0.000 0.290 97 I C -0.224 175.864 176.117 -0.048 0.000 1.028 97 I CA -0.198 60.973 61.300 -0.215 0.000 1.345 97 I CB 0.426 38.179 38.000 -0.412 0.000 1.407 97 I HN 0.206 nan 8.210 nan 0.000 0.501 98 N N 6.549 125.284 118.700 0.059 0.000 2.489 98 N HA 0.443 5.183 4.740 -0.000 0.000 0.284 98 N C -0.469 175.054 175.510 0.022 0.000 1.158 98 N CA -0.638 52.439 53.050 0.044 0.000 0.965 98 N CB 1.524 40.054 38.487 0.072 0.000 1.195 98 N HN 0.376 nan 8.380 nan 0.000 0.506 99 L N 0.455 121.680 121.223 0.004 0.000 2.456 99 L HA 0.145 4.485 4.340 -0.000 0.000 0.272 99 L C 1.633 178.484 176.870 -0.031 0.000 1.189 99 L CA 0.309 55.141 54.840 -0.014 0.000 0.846 99 L CB 0.112 42.166 42.059 -0.009 0.000 1.111 99 L HN 0.902 nan 8.230 nan 0.000 0.475 100 G N 1.450 110.205 108.800 -0.075 0.000 2.234 100 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.235 100 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.235 100 G C 0.307 175.009 174.900 -0.331 0.000 0.997 100 G CA -0.104 44.910 45.100 -0.144 0.000 0.623 100 G HN 0.636 nan 8.290 nan 0.000 0.514 101 E N -0.673 119.405 120.200 -0.203 0.000 2.405 101 E HA 0.565 4.915 4.350 -0.000 0.000 0.253 101 E C -0.448 175.968 176.600 -0.307 0.000 1.257 101 E CA -0.259 56.026 56.400 -0.193 0.000 0.960 101 E CB 0.451 30.240 29.700 0.149 0.000 1.077 101 E HN 0.419 nan 8.360 nan 0.000 0.512 102 Y N -0.677 119.794 120.300 0.285 0.000 2.524 102 Y HA 0.502 5.052 4.550 -0.000 0.000 0.344 102 Y C -0.104 175.946 175.900 0.250 0.000 1.012 102 Y CA -0.834 57.414 58.100 0.247 0.000 1.068 102 Y CB 1.357 39.955 38.460 0.230 0.000 1.249 102 Y HN 0.203 nan 8.280 nan 0.000 0.468 103 I N 3.605 124.373 120.570 0.330 0.000 2.447 103 I HA 0.360 4.530 4.170 -0.000 0.000 0.287 103 I C -0.959 175.239 176.117 0.134 0.000 1.023 103 I CA -0.553 60.901 61.300 0.257 0.000 1.083 103 I CB 1.527 39.654 38.000 0.212 0.000 1.245 103 I HN 0.473 nan 8.210 nan 0.000 0.434 104 I N 6.909 127.534 120.570 0.093 0.000 2.297 104 I HA 0.201 4.371 4.170 -0.000 0.000 0.291 104 I C -0.004 176.162 176.117 0.082 0.000 1.033 104 I CA -0.699 60.593 61.300 -0.015 0.000 1.253 104 I CB 1.346 39.260 38.000 -0.144 0.000 1.396 104 I HN 0.207 nan 8.210 nan 0.000 0.476 105 V N 5.735 125.721 119.914 0.120 0.000 2.572 105 V HA 0.038 4.158 4.120 -0.000 0.000 0.291 105 V C 1.297 177.468 176.094 0.129 0.000 1.039 105 V CA 0.131 62.543 62.300 0.187 0.000 1.055 105 V CB 0.935 32.952 31.823 0.323 0.000 0.969 105 V HN 0.914 nan 8.190 nan 0.000 0.482 106 T N 0.162 114.785 114.554 0.115 0.000 3.010 106 T HA 0.532 4.882 4.350 -0.000 0.000 0.257 106 T C 0.580 175.295 174.700 0.025 0.000 1.020 106 T CA 0.357 62.485 62.100 0.046 0.000 0.938 106 T CB 0.509 69.423 68.868 0.078 0.000 1.049 106 T HN 1.202 nan 8.240 nan 0.000 0.522 107 G N -0.042 108.836 108.800 0.130 0.000 2.368 107 G HA2 0.587 4.547 3.960 -0.000 0.000 0.293 107 G HA3 0.587 4.547 3.960 -0.000 0.000 0.293 107 G C -2.073 173.028 174.900 0.335 0.000 1.467 107 G CA -0.391 44.818 45.100 0.181 0.000 0.804 107 G HN 0.643 nan 8.290 nan 0.000 0.535 108 A N 0.147 123.187 122.820 0.367 0.000 2.381 108 A HA 0.867 5.187 4.320 -0.000 0.000 0.299 108 A C 0.010 177.775 177.584 0.302 0.000 1.049 108 A CA -0.317 51.901 52.037 0.303 0.000 0.715 108 A CB 1.605 20.758 19.000 0.255 0.000 1.222 108 A HN 1.272 nan 8.150 nan 0.000 0.428 109 S N 0.840 116.698 115.700 0.263 0.000 2.616 109 S HA 0.808 5.278 4.470 -0.000 0.000 0.277 109 S C -0.753 174.060 174.600 0.355 0.000 1.234 109 S CA -0.140 58.227 58.200 0.278 0.000 1.028 109 S CB 0.683 64.059 63.200 0.294 0.000 0.988 109 S HN 1.092 nan 8.310 nan 0.000 0.522 110 Y N -0.998 119.378 120.300 0.127 0.000 2.677 110 Y HA 0.519 5.069 4.550 -0.000 0.000 0.334 110 Y C -1.315 174.652 175.900 0.111 0.000 1.196 110 Y CA -1.350 56.796 58.100 0.077 0.000 1.059 110 Y CB 0.474 38.799 38.460 -0.225 0.000 1.315 110 Y HN 0.400 nan 8.280 nan 0.000 0.455 111 N N 2.754 121.601 118.700 0.245 0.000 2.479 111 N HA 0.194 4.934 4.740 -0.000 0.000 0.285 111 N C -0.673 174.915 175.510 0.129 0.000 1.075 111 N CA -0.524 52.616 53.050 0.150 0.000 0.967 111 N CB 1.643 40.288 38.487 0.264 0.000 1.137 111 N HN 0.836 nan 8.380 nan 0.000 0.472 112 Q N 0.615 120.429 119.800 0.023 0.000 2.500 112 Q HA 0.587 4.927 4.340 -0.000 0.000 0.215 112 Q C 0.625 176.748 176.000 0.206 0.000 1.062 112 Q CA -0.699 55.180 55.803 0.128 0.000 0.996 112 Q CB 0.468 29.242 28.738 0.060 0.000 1.239 112 Q HN 0.661 nan 8.270 nan 0.000 0.578 113 G N -1.373 107.593 108.800 0.276 0.000 2.447 113 G HA2 0.210 4.170 3.960 -0.000 0.000 0.220 113 G HA3 0.210 4.170 3.960 -0.000 0.000 0.220 113 G C 0.430 175.538 174.900 0.346 0.000 1.261 113 G CA -0.222 45.021 45.100 0.238 0.000 1.000 113 G HN 1.470 nan 8.290 nan 0.000 0.515 114 G N -0.451 108.499 108.800 0.250 0.000 2.700 114 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.350 114 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.350 114 G C 1.714 176.752 174.900 0.231 0.000 1.250 114 G CA 2.385 47.621 45.100 0.227 0.000 0.978 114 G HN 2.123 nan 8.290 nan 0.000 0.551 115 L N -0.451 120.864 121.223 0.153 0.000 2.042 115 L HA -0.003 4.337 4.340 -0.000 0.000 0.210 115 L C 2.904 179.802 176.870 0.047 0.000 1.076 115 L CA 2.697 57.554 54.840 0.029 0.000 0.749 115 L CB -0.352 41.632 42.059 -0.125 0.000 0.893 115 L HN 0.477 nan 8.230 nan 0.000 0.432 116 F N -1.232 118.820 119.950 0.170 0.000 2.146 116 F HA -0.236 4.291 4.527 -0.000 0.000 0.298 116 F C 2.384 178.318 175.800 0.223 0.000 1.096 116 F CA 1.762 59.863 58.000 0.169 0.000 1.275 116 F CB -0.898 38.193 39.000 0.151 0.000 1.008 116 F HN 0.141 nan 8.300 nan 0.000 0.480 117 Y N 1.250 121.715 120.300 0.276 0.000 2.181 117 Y HA -0.237 4.313 4.550 -0.000 0.000 0.288 117 Y C 2.349 178.309 175.900 0.101 0.000 1.146 117 Y CA 1.642 59.846 58.100 0.173 0.000 1.164 117 Y CB -0.759 37.783 38.460 0.137 0.000 0.982 117 Y HN 0.105 nan 8.280 nan 0.000 0.515 118 Q N -1.492 118.297 119.800 -0.018 0.000 2.124 118 Q HA -0.229 4.111 4.340 -0.000 0.000 0.202 118 Q C 1.874 177.736 176.000 -0.231 0.000 0.977 118 Q CA 1.924 57.600 55.803 -0.211 0.000 0.850 118 Q CB -0.316 28.313 28.738 -0.182 0.000 0.901 118 Q HN 0.566 nan 8.270 nan 0.000 0.429 119 Y N -0.003 120.232 120.300 -0.108 0.000 2.231 119 Y HA -0.044 4.506 4.550 0.000 0.000 0.294 119 Y C 1.941 177.793 175.900 -0.081 0.000 1.120 119 Y CA 0.780 58.816 58.100 -0.107 0.000 1.141 119 Y CB 0.091 38.472 38.460 -0.133 0.000 1.022 119 Y HN -0.001 nan 8.280 nan 0.000 0.523 120 L N -0.855 120.454 121.223 0.143 0.000 2.313 120 L HA -0.037 4.303 4.340 -0.000 0.000 0.214 120 L C 0.915 177.798 176.870 0.022 0.000 1.119 120 L CA 0.845 55.746 54.840 0.101 0.000 0.809 120 L CB -0.221 41.943 42.059 0.176 0.000 0.933 120 L HN 0.216 nan 8.230 nan 0.000 0.449 121 R N -0.527 119.912 120.500 -0.101 0.000 3.840 121 R HA -0.176 4.164 4.340 -0.000 0.000 0.464 121 R C -0.311 175.930 176.300 -0.098 0.000 0.986 121 R CA 1.230 57.200 56.100 -0.217 0.000 1.305 121 R CB -1.786 28.448 30.300 -0.108 0.000 1.950 121 R HN 0.643 nan 8.270 nan 0.000 0.526 122 D N -1.853 118.611 120.400 0.107 0.000 2.838 122 D HA 0.118 4.758 4.640 -0.000 0.000 0.334 122 D C -0.658 175.845 176.300 0.339 0.000 1.315 122 D CA -0.882 53.289 54.000 0.286 0.000 0.917 122 D CB -0.117 40.781 40.800 0.165 0.000 1.435 122 D HN -0.117 nan 8.370 nan 0.000 0.517 123 N N -0.580 118.268 118.700 0.248 0.000 2.376 123 N HA 0.387 5.127 4.740 -0.000 0.000 0.249 123 N C -0.303 175.287 175.510 0.134 0.000 1.140 123 N CA -0.143 53.023 53.050 0.193 0.000 0.870 123 N CB 0.654 39.209 38.487 0.113 0.000 1.124 123 N HN 0.542 nan 8.380 nan 0.000 0.505 124 A N 0.220 123.122 122.820 0.137 0.000 2.477 124 A HA 0.139 4.459 4.320 -0.000 0.000 0.246 124 A C 0.539 178.192 177.584 0.115 0.000 1.078 124 A CA -0.155 51.942 52.037 0.101 0.000 0.770 124 A CB 0.237 19.292 19.000 0.093 0.000 1.011 124 A HN 0.418 nan 8.150 nan 0.000 0.494 125 C N 4.053 123.393 119.300 0.068 0.000 2.305 125 C HA 0.324 4.784 4.460 -0.000 0.000 0.378 125 C C 0.726 175.782 174.990 0.110 0.000 1.047 125 C CA -0.647 58.407 59.018 0.061 0.000 1.385 125 C CB -2.204 25.517 27.740 -0.032 0.000 1.825 125 C HN 0.561 nan 8.230 nan 0.000 0.508 126 V N 3.577 123.597 119.914 0.178 0.000 2.637 126 V HA 0.253 4.373 4.120 -0.000 0.000 0.296 126 V C 1.019 177.214 176.094 0.169 0.000 1.046 126 V CA -0.140 62.251 62.300 0.150 0.000 1.066 126 V CB 0.680 32.595 31.823 0.153 0.000 0.968 126 V HN 0.878 nan 8.190 nan 0.000 0.483 127 A N 4.069 126.958 122.820 0.115 0.000 2.515 127 A HA 0.254 4.574 4.320 -0.000 0.000 0.263 127 A C 0.728 178.395 177.584 0.138 0.000 1.096 127 A CA 0.356 52.460 52.037 0.112 0.000 0.769 127 A CB 0.022 19.059 19.000 0.062 0.000 1.040 127 A HN 0.824 nan 8.150 nan 0.000 0.505 128 S N 2.749 118.568 115.700 0.198 0.000 2.695 128 S HA 0.509 4.979 4.470 -0.000 0.000 0.275 128 S C 0.223 174.953 174.600 0.218 0.000 1.203 128 S CA 0.049 58.400 58.200 0.252 0.000 1.061 128 S CB -0.652 62.739 63.200 0.317 0.000 1.152 128 S HN 1.069 nan 8.310 nan 0.000 0.495 129 T N 2.273 116.834 114.554 0.013 0.000 2.906 129 T HA 0.722 5.072 4.350 -0.000 0.000 0.295 129 T C -3.119 171.201 174.700 -0.634 0.000 1.075 129 T CA -2.004 59.916 62.100 -0.300 0.000 1.005 129 T CB 1.885 70.677 68.868 -0.127 0.000 1.136 129 T HN 0.293 nan 8.240 nan 0.000 0.498 130 P HA 0.299 nan 4.420 nan 0.000 0.279 130 P C -0.795 176.378 177.300 -0.212 0.000 1.276 130 P CA -0.305 62.371 63.100 -0.708 0.000 0.801 130 P CB 0.498 31.785 31.700 -0.688 0.000 1.127 131 D N -0.615 119.745 120.400 -0.067 0.000 2.417 131 D HA -0.021 4.619 4.640 -0.000 0.000 0.250 131 D C 0.981 177.313 176.300 0.053 0.000 1.166 131 D CA -0.179 53.838 54.000 0.027 0.000 0.881 131 D CB -0.086 40.746 40.800 0.054 0.000 1.164 131 D HN 0.171 nan 8.370 nan 0.000 0.467 132 F N 3.478 123.395 119.950 -0.054 0.000 2.065 132 F HA -0.168 4.359 4.527 -0.000 0.000 0.298 132 F C 1.848 177.630 175.800 -0.029 0.000 1.112 132 F CA 1.738 59.712 58.000 -0.044 0.000 1.212 132 F CB -0.131 38.850 39.000 -0.031 0.000 0.975 132 F HN 0.569 nan 8.300 nan 0.000 0.476 133 E N -0.128 120.066 120.200 -0.010 0.000 2.038 133 E HA -0.271 4.079 4.350 -0.000 0.000 0.195 133 E C 2.153 178.675 176.600 -0.130 0.000 1.000 133 E CA 1.567 57.903 56.400 -0.107 0.000 0.803 133 E CB -0.590 29.120 29.700 0.016 0.000 0.750 133 E HN 0.358 nan 8.360 nan 0.000 0.448 134 L N 0.935 122.120 121.223 -0.063 0.000 2.042 134 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 134 L C 2.296 179.114 176.870 -0.086 0.000 1.076 134 L CA 1.870 56.679 54.840 -0.051 0.000 0.749 134 L CB -0.648 41.408 42.059 -0.005 0.000 0.893 134 L HN 0.080 nan 8.230 nan 0.000 0.432 135 T N -0.376 114.108 114.554 -0.118 0.000 2.746 135 T HA -0.130 4.220 4.350 -0.000 0.000 0.267 135 T C 1.711 176.296 174.700 -0.192 0.000 1.039 135 T CA 1.417 63.434 62.100 -0.138 0.000 1.142 135 T CB -0.309 68.479 68.868 -0.133 0.000 0.866 135 T HN 0.345 nan 8.240 nan 0.000 0.444 136 N N 0.991 119.521 118.700 -0.284 0.000 2.309 136 N HA -0.006 4.734 4.740 -0.000 0.000 0.182 136 N C 1.803 177.212 175.510 -0.170 0.000 1.018 136 N CA 0.827 53.714 53.050 -0.272 0.000 0.876 136 N CB -0.084 38.167 38.487 -0.393 0.000 0.972 136 N HN 0.438 nan 8.380 nan 0.000 0.434 137 K N 0.517 120.834 120.400 -0.138 0.000 2.097 137 K HA 0.035 4.355 4.320 -0.000 0.000 0.205 137 K C 2.034 178.593 176.600 -0.068 0.000 1.050 137 K CA 0.504 56.738 56.287 -0.087 0.000 0.938 137 K CB -0.028 32.433 32.500 -0.065 0.000 0.718 137 K HN 0.123 nan 8.250 nan 0.000 0.442 138 L N 0.479 121.657 121.223 -0.076 0.000 2.056 138 L HA -0.187 4.153 4.340 -0.000 0.000 0.207 138 L C 2.292 179.109 176.870 -0.087 0.000 1.078 138 L CA 0.850 55.669 54.840 -0.036 0.000 0.749 138 L CB -0.384 41.616 42.059 -0.099 0.000 0.901 138 L HN -0.019 nan 8.230 nan 0.000 0.433 139 V N -0.422 119.365 119.914 -0.211 0.000 2.332 139 V HA -0.322 3.798 4.120 -0.000 0.000 0.248 139 V C 2.536 178.516 176.094 -0.189 0.000 1.055 139 V CA 2.437 64.535 62.300 -0.336 0.000 1.038 139 V CB -0.754 30.942 31.823 -0.211 0.000 0.651 139 V HN 0.508 nan 8.190 nan 0.000 0.450 140 T N -0.582 113.917 114.554 -0.091 0.000 2.777 140 T HA -0.160 4.190 4.350 -0.000 0.000 0.266 140 T C 2.141 176.823 174.700 -0.029 0.000 1.040 140 T CA 1.725 63.801 62.100 -0.041 0.000 1.141 140 T CB -0.244 68.600 68.868 -0.040 0.000 0.868 140 T HN 0.495 nan 8.240 nan 0.000 0.444 141 S N 1.149 116.832 115.700 -0.029 0.000 2.353 141 S HA -0.055 4.415 4.470 -0.000 0.000 0.222 141 S C 1.713 176.248 174.600 -0.109 0.000 1.035 141 S CA 1.155 59.316 58.200 -0.064 0.000 1.025 141 S CB -0.585 62.571 63.200 -0.074 0.000 0.902 141 S HN 0.387 nan 8.310 nan 0.000 0.440 142 F N 1.586 121.396 119.950 -0.233 0.000 2.161 142 F HA -0.101 4.426 4.527 -0.000 0.000 0.300 142 F C 2.880 178.637 175.800 -0.072 0.000 1.089 142 F CA 1.137 58.998 58.000 -0.233 0.000 1.282 142 F CB -0.715 38.025 39.000 -0.433 0.000 1.010 142 F HN 0.189 nan 8.300 nan 0.000 0.485 143 S N -0.283 115.486 115.700 0.116 0.000 2.371 143 S HA -0.151 4.319 4.470 -0.000 0.000 0.224 143 S C 2.089 176.742 174.600 0.088 0.000 1.029 143 S CA 1.097 59.416 58.200 0.199 0.000 0.978 143 S CB -0.169 63.144 63.200 0.189 0.000 0.833 143 S HN 0.313 nan 8.310 nan 0.000 0.466 144 K N 0.381 120.795 120.400 0.024 0.000 2.147 144 K HA 0.015 4.335 4.320 -0.000 0.000 0.205 144 K C 1.759 178.349 176.600 -0.018 0.000 1.049 144 K CA 1.000 57.285 56.287 -0.003 0.000 0.936 144 K CB -0.111 32.373 32.500 -0.026 0.000 0.722 144 K HN 0.284 nan 8.250 nan 0.000 0.446 145 R N 1.166 121.636 120.500 -0.050 0.000 2.391 145 R HA 0.100 4.440 4.340 -0.000 0.000 0.249 145 R C -0.352 175.944 176.300 -0.007 0.000 0.957 145 R CA -0.128 55.933 56.100 -0.065 0.000 1.093 145 R CB -0.076 30.123 30.300 -0.168 0.000 1.156 145 R HN 0.201 nan 8.270 nan 0.000 0.526 146 N N 1.181 119.906 118.700 0.042 0.000 2.714 146 N HA -0.205 4.535 4.740 -0.000 0.000 0.252 146 N C -0.858 174.726 175.510 0.125 0.000 1.014 146 N CA 1.037 54.134 53.050 0.078 0.000 0.735 146 N CB -0.965 37.553 38.487 0.051 0.000 0.924 146 N HN 0.325 nan 8.380 nan 0.000 0.540 147 L N -0.186 121.153 121.223 0.194 0.000 2.322 147 L HA 0.352 4.692 4.340 -0.000 0.000 0.279 147 L C 0.848 177.970 176.870 0.422 0.000 1.036 147 L CA -0.976 54.056 54.840 0.319 0.000 0.807 147 L CB 1.314 43.542 42.059 0.281 0.000 1.226 147 L HN -0.113 nan 8.230 nan 0.000 0.433 148 K N 3.238 123.866 120.400 0.379 0.000 2.310 148 K HA 0.274 4.594 4.320 -0.000 0.000 0.290 148 K C -1.220 175.556 176.600 0.292 0.000 1.077 148 K CA 0.063 56.460 56.287 0.183 0.000 0.922 148 K CB -0.008 32.554 32.500 0.102 0.000 1.057 148 K HN 0.376 nan 8.250 nan 0.000 0.479 149 Y N 1.724 122.030 120.300 0.010 0.000 2.581 149 Y HA 0.619 5.169 4.550 -0.000 0.000 0.345 149 Y C -1.500 174.230 175.900 -0.283 0.000 1.036 149 Y CA -1.436 56.673 58.100 0.014 0.000 1.042 149 Y CB 0.973 39.459 38.460 0.044 0.000 1.289 149 Y HN 0.361 nan 8.280 nan 0.000 0.471 150 Y N 0.677 121.124 120.300 0.245 0.000 2.524 150 Y HA 0.697 5.247 4.550 0.000 0.000 0.344 150 Y C -0.833 175.214 175.900 0.244 0.000 1.012 150 Y CA -1.432 56.772 58.100 0.174 0.000 1.068 150 Y CB 2.440 41.008 38.460 0.180 0.000 1.249 150 Y HN 0.556 nan 8.280 nan 0.000 0.468 151 V N 1.961 122.082 119.914 0.346 0.000 2.448 151 V HA 0.957 5.077 4.120 -0.000 0.000 0.295 151 V C 0.082 176.302 176.094 0.209 0.000 1.025 151 V CA -0.287 62.162 62.300 0.248 0.000 0.859 151 V CB 0.992 32.939 31.823 0.207 0.000 0.988 151 V HN 0.992 nan 8.190 nan 0.000 0.431 152 G N 3.520 112.426 108.800 0.177 0.000 2.342 152 G HA2 0.290 4.250 3.960 -0.000 0.000 0.297 152 G HA3 0.290 4.250 3.960 -0.000 0.000 0.297 152 G C -1.694 173.295 174.900 0.149 0.000 1.313 152 G CA -0.866 44.328 45.100 0.156 0.000 0.830 152 G HN 0.465 nan 8.290 nan 0.000 0.506 153 N N -0.598 118.187 118.700 0.142 0.000 2.493 153 N HA 0.635 5.375 4.740 -0.000 0.000 0.275 153 N C 0.166 175.766 175.510 0.150 0.000 1.186 153 N CA -0.032 53.111 53.050 0.155 0.000 0.978 153 N CB 1.814 40.390 38.487 0.148 0.000 1.184 153 N HN 1.106 nan 8.380 nan 0.000 0.487 154 V N -1.839 118.170 119.914 0.158 0.000 3.040 154 V HA 0.638 4.758 4.120 -0.000 0.000 0.312 154 V C -1.005 175.160 176.094 0.118 0.000 1.115 154 V CA -1.086 61.286 62.300 0.120 0.000 0.998 154 V CB 1.856 33.728 31.823 0.082 0.000 1.042 154 V HN 0.439 nan 8.190 nan 0.000 0.433 155 F N 2.467 122.338 119.950 -0.132 0.000 2.405 155 F HA 0.730 5.257 4.527 -0.000 0.000 0.355 155 F C 0.428 176.075 175.800 -0.254 0.000 1.121 155 F CA -0.592 57.207 58.000 -0.335 0.000 1.112 155 F CB 1.420 39.939 39.000 -0.802 0.000 1.126 155 F HN 0.597 nan 8.300 nan 0.000 0.481 156 S N 4.832 120.067 115.700 -0.775 0.000 2.473 156 S HA 0.192 4.662 4.470 -0.000 0.000 0.312 156 S C 0.065 173.998 174.600 -1.112 0.000 1.087 156 S CA -0.394 57.390 58.200 -0.694 0.000 1.077 156 S CB 0.194 63.219 63.200 -0.291 0.000 1.065 156 S HN 0.718 nan 8.310 nan 0.000 0.510 157 S N 1.665 116.658 115.700 -1.177 0.000 2.601 157 S HA 0.199 4.669 4.470 -0.000 0.000 0.271 157 S C 0.457 174.906 174.600 -0.251 0.000 1.305 157 S CA -0.522 57.213 58.200 -0.776 0.000 1.022 157 S CB 0.527 63.507 63.200 -0.367 0.000 0.940 157 S HN 0.608 nan 8.310 nan 0.000 0.525 158 D N 1.564 121.932 120.400 -0.054 0.000 2.417 158 D HA 0.254 4.894 4.640 -0.000 0.000 0.207 158 D C -0.093 176.251 176.300 0.073 0.000 1.075 158 D CA 0.291 54.310 54.000 0.031 0.000 0.851 158 D CB 0.617 41.472 40.800 0.092 0.000 0.976 158 D HN 0.499 nan 8.370 nan 0.000 0.505 159 A N 0.522 123.397 122.820 0.091 0.000 2.483 159 A HA 0.287 4.607 4.320 -0.000 0.000 0.308 159 A C 0.190 177.820 177.584 0.076 0.000 1.291 159 A CA -0.641 51.466 52.037 0.117 0.000 0.774 159 A CB 0.026 19.108 19.000 0.137 0.000 1.134 159 A HN -0.009 nan 8.150 nan 0.000 0.471 160 F N 1.758 121.643 119.950 -0.107 0.000 2.154 160 F HA -0.193 4.334 4.527 -0.000 0.000 0.301 160 F C 1.046 176.589 175.800 -0.428 0.000 1.087 160 F CA 2.301 60.116 58.000 -0.308 0.000 1.274 160 F CB 0.048 38.801 39.000 -0.413 0.000 1.009 160 F HN 0.696 nan 8.300 nan 0.000 0.485 161 Y N -0.300 120.095 120.300 0.158 0.000 2.524 161 Y HA 0.473 5.023 4.550 0.000 0.000 0.266 161 Y C 0.911 176.816 175.900 0.008 0.000 1.180 161 Y CA -0.340 57.798 58.100 0.064 0.000 1.244 161 Y CB -0.533 38.005 38.460 0.129 0.000 1.125 161 Y HN 0.006 nan 8.280 nan 0.000 0.524 162 A N 0.895 123.779 122.820 0.106 0.000 2.425 162 A HA 0.182 4.502 4.320 -0.000 0.000 0.249 162 A C 0.166 177.775 177.584 0.042 0.000 1.084 162 A CA -0.387 51.707 52.037 0.096 0.000 0.781 162 A CB 0.203 19.275 19.000 0.120 0.000 1.019 162 A HN 0.384 nan 8.150 nan 0.000 0.490 163 E N 0.623 120.860 120.200 0.061 0.000 2.301 163 E HA 0.352 4.702 4.350 -0.000 0.000 0.275 163 E C -1.224 175.424 176.600 0.081 0.000 1.030 163 E CA -0.180 56.246 56.400 0.043 0.000 0.852 163 E CB 1.021 30.748 29.700 0.045 0.000 1.060 163 E HN 0.551 nan 8.360 nan 0.000 0.401 164 D N 2.127 122.581 120.400 0.089 0.000 2.333 164 D HA -0.005 4.635 4.640 -0.000 0.000 0.225 164 D C 0.181 176.569 176.300 0.148 0.000 1.345 164 D CA -0.162 53.938 54.000 0.166 0.000 0.971 164 D CB 0.607 41.633 40.800 0.376 0.000 1.451 164 D HN 0.541 nan 8.370 nan 0.000 0.561 165 E N 1.522 121.773 120.200 0.085 0.000 2.338 165 E HA -0.102 4.248 4.350 -0.000 0.000 0.197 165 E C 0.324 176.962 176.600 0.064 0.000 1.007 165 E CA 0.803 57.240 56.400 0.062 0.000 0.849 165 E CB 0.250 29.969 29.700 0.032 0.000 0.774 165 E HN 0.483 nan 8.360 nan 0.000 0.506 166 E N -0.138 120.099 120.200 0.061 0.000 2.548 166 E HA 0.079 4.429 4.350 -0.000 0.000 0.206 166 E C 0.603 177.208 176.600 0.009 0.000 1.005 166 E CA -0.452 55.951 56.400 0.006 0.000 0.951 166 E CB -0.023 29.641 29.700 -0.061 0.000 1.035 166 E HN 0.133 nan 8.360 nan 0.000 0.470 167 F N 1.685 121.624 119.950 -0.018 0.000 2.043 167 F HA -0.355 4.172 4.527 0.000 0.000 0.297 167 F C 2.027 177.875 175.800 0.081 0.000 1.118 167 F CA 1.767 59.803 58.000 0.059 0.000 1.202 167 F CB -0.222 38.842 39.000 0.106 0.000 0.965 167 F HN -0.133 nan 8.300 nan 0.000 0.482 168 V N 1.172 121.214 119.914 0.214 0.000 2.261 168 V HA -0.350 3.770 4.120 -0.000 0.000 0.246 168 V C 2.353 178.430 176.094 -0.027 0.000 1.047 168 V CA 2.507 64.873 62.300 0.109 0.000 1.015 168 V CB -1.048 30.848 31.823 0.122 0.000 0.642 168 V HN 0.480 nan 8.190 nan 0.000 0.446 169 K N 1.053 121.422 120.400 -0.052 0.000 2.148 169 K HA -0.214 4.106 4.320 -0.000 0.000 0.204 169 K C 2.139 178.629 176.600 -0.183 0.000 1.050 169 K CA 1.851 58.083 56.287 -0.092 0.000 0.942 169 K CB -0.290 32.165 32.500 -0.076 0.000 0.724 169 K HN 0.408 nan 8.250 nan 0.000 0.446 170 K N 0.692 120.914 120.400 -0.298 0.000 1.973 170 K HA -0.169 4.151 4.320 -0.000 0.000 0.212 170 K C 1.725 177.959 176.600 -0.610 0.000 1.047 170 K CA 2.011 57.978 56.287 -0.533 0.000 0.937 170 K CB -0.341 31.684 32.500 -0.792 0.000 0.721 170 K HN 0.382 nan 8.250 nan 0.000 0.440 171 W N 1.162 122.207 121.300 -0.426 0.000 2.425 171 W HA -0.123 4.537 4.660 -0.000 0.000 0.277 171 W C 2.619 179.007 176.519 -0.219 0.000 1.231 171 W CA 0.990 58.093 57.345 -0.404 0.000 1.248 171 W CB -0.188 28.918 29.460 -0.590 0.000 1.117 171 W HN 0.307 nan 8.180 nan 0.000 0.568 172 S N -0.361 115.337 115.700 -0.004 0.000 2.406 172 S HA -0.169 4.301 4.470 -0.000 0.000 0.228 172 S C 1.857 176.443 174.600 -0.023 0.000 1.020 172 S CA 1.183 59.383 58.200 0.000 0.000 0.965 172 S CB -1.028 62.160 63.200 -0.020 0.000 0.798 172 S HN 0.201 nan 8.310 nan 0.000 0.488 173 S N 1.501 117.156 115.700 -0.076 0.000 2.515 173 S HA 0.123 4.593 4.470 -0.000 0.000 0.231 173 S C 1.561 176.117 174.600 -0.074 0.000 0.987 173 S CA -0.041 58.113 58.200 -0.077 0.000 0.936 173 S CB -0.434 62.698 63.200 -0.113 0.000 0.766 173 S HN 0.556 nan 8.310 nan 0.000 0.528 174 R N 0.706 121.161 120.500 -0.075 0.000 2.356 174 R HA 0.312 4.652 4.340 -0.000 0.000 0.234 174 R C 1.277 177.597 176.300 0.033 0.000 0.929 174 R CA 0.364 56.437 56.100 -0.045 0.000 1.084 174 R CB -0.088 30.163 30.300 -0.081 0.000 1.105 174 R HN 0.561 nan 8.270 nan 0.000 0.515 175 G N 0.858 109.681 108.800 0.039 0.000 2.141 175 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.242 175 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.242 175 G C -0.369 174.588 174.900 0.095 0.000 0.982 175 G CA -0.391 44.748 45.100 0.065 0.000 0.662 175 G HN 0.326 nan 8.290 nan 0.000 0.527 176 N N 0.193 118.960 118.700 0.111 0.000 2.430 176 N HA 0.551 5.291 4.740 -0.000 0.000 0.292 176 N C 1.464 177.026 175.510 0.087 0.000 1.051 176 N CA 0.050 53.177 53.050 0.129 0.000 0.917 176 N CB 1.292 39.890 38.487 0.185 0.000 1.164 176 N HN 0.467 nan 8.380 nan 0.000 0.484 177 I N -1.902 118.713 120.570 0.074 0.000 4.018 177 I HA 0.520 4.690 4.170 -0.000 0.000 0.337 177 I C 0.304 176.423 176.117 0.004 0.000 1.327 177 I CA -0.179 61.131 61.300 0.016 0.000 1.100 177 I CB 0.380 38.393 38.000 0.020 0.000 1.025 177 I HN 0.284 nan 8.210 nan 0.000 0.396 178 A N 0.458 123.308 122.820 0.051 0.000 2.566 178 A HA 0.720 5.040 4.320 -0.000 0.000 0.290 178 A C -1.628 175.999 177.584 0.071 0.000 1.071 178 A CA -0.454 51.612 52.037 0.050 0.000 0.658 178 A CB 1.818 20.843 19.000 0.042 0.000 1.285 178 A HN 0.037 nan 8.150 nan 0.000 0.427 179 V N 0.761 120.713 119.914 0.064 0.000 2.656 179 V HA 0.852 4.972 4.120 -0.000 0.000 0.307 179 V C -0.599 175.480 176.094 -0.025 0.000 1.051 179 V CA 0.231 62.553 62.300 0.037 0.000 0.893 179 V CB 1.667 33.588 31.823 0.164 0.000 0.999 179 V HN 1.465 nan 8.190 nan 0.000 0.426 180 E N 5.274 125.409 120.200 -0.108 0.000 2.350 180 E HA 0.536 4.886 4.350 -0.000 0.000 0.243 180 E C -0.436 176.061 176.600 -0.171 0.000 0.959 180 E CA -0.632 55.714 56.400 -0.090 0.000 0.883 180 E CB 1.357 31.023 29.700 -0.056 0.000 1.820 180 E HN 0.405 nan 8.360 nan 0.000 0.441 181 M N -0.130 119.392 119.600 -0.130 0.000 2.260 181 M HA 0.233 4.713 4.480 -0.000 0.000 0.326 181 M C 0.250 176.450 176.300 -0.167 0.000 0.930 181 M CA 0.032 55.240 55.300 -0.154 0.000 1.051 181 M CB 0.925 33.484 32.600 -0.069 0.000 1.748 181 M HN 0.632 nan 8.290 nan 0.000 0.606 182 E N -0.894 119.188 120.200 -0.197 0.000 2.676 182 E HA 0.157 4.507 4.350 -0.000 0.000 0.225 182 E C 1.217 177.606 176.600 -0.351 0.000 0.944 182 E CA 0.089 56.331 56.400 -0.263 0.000 1.156 182 E CB -0.434 29.064 29.700 -0.336 0.000 1.117 182 E HN 0.304 nan 8.360 nan 0.000 0.523 183 C N 1.798 120.865 119.300 -0.388 0.000 2.413 183 C HA 0.004 4.464 4.460 -0.000 0.000 0.276 183 C C 2.919 177.495 174.990 -0.690 0.000 1.248 183 C CA 1.537 60.131 59.018 -0.706 0.000 1.742 183 C CB -0.975 26.394 27.740 -0.617 0.000 2.017 183 C HN 0.644 nan 8.230 nan 0.000 0.481 184 A N 0.152 122.807 122.820 -0.276 0.000 1.908 184 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 184 A C 2.192 179.758 177.584 -0.029 0.000 1.181 184 A CA 2.657 54.657 52.037 -0.062 0.000 0.627 184 A CB -1.136 17.847 19.000 -0.028 0.000 0.818 184 A HN 0.579 nan 8.150 nan 0.000 0.445 185 T N 0.017 114.488 114.554 -0.137 0.000 2.708 185 T HA -0.131 4.219 4.350 -0.000 0.000 0.266 185 T C 1.868 176.403 174.700 -0.275 0.000 1.037 185 T CA 1.503 63.413 62.100 -0.317 0.000 1.146 185 T CB -0.433 68.226 68.868 -0.348 0.000 0.865 185 T HN 0.360 nan 8.240 nan 0.000 0.435 186 L N 0.682 121.727 121.223 -0.297 0.000 1.989 186 L HA -0.008 4.332 4.340 -0.000 0.000 0.211 186 L C 2.097 178.975 176.870 0.014 0.000 1.071 186 L CA 1.788 56.497 54.840 -0.219 0.000 0.749 186 L CB -0.938 40.919 42.059 -0.336 0.000 0.890 186 L HN 0.328 nan 8.230 nan 0.000 0.431 187 F N -0.823 119.110 119.950 -0.029 0.000 2.102 187 F HA -0.244 4.283 4.527 0.000 0.000 0.298 187 F C 2.347 178.131 175.800 -0.027 0.000 1.105 187 F CA 1.224 59.227 58.000 0.005 0.000 1.239 187 F CB -0.839 38.179 39.000 0.030 0.000 0.991 187 F HN 0.100 nan 8.300 nan 0.000 0.474 188 T N 0.709 115.349 114.554 0.144 0.000 2.708 188 T HA -0.191 4.159 4.350 -0.000 0.000 0.266 188 T C 1.821 176.439 174.700 -0.136 0.000 1.037 188 T CA 1.037 63.156 62.100 0.031 0.000 1.146 188 T CB -0.500 68.413 68.868 0.075 0.000 0.865 188 T HN 0.047 nan 8.240 nan 0.000 0.435 189 L N 1.141 122.210 121.223 -0.256 0.000 2.083 189 L HA -0.006 4.334 4.340 -0.000 0.000 0.209 189 L C 2.489 179.092 176.870 -0.444 0.000 1.083 189 L CA 1.508 56.081 54.840 -0.445 0.000 0.752 189 L CB -0.793 40.991 42.059 -0.458 0.000 0.899 189 L HN 0.111 nan 8.230 nan 0.000 0.433 190 S N -0.661 114.951 115.700 -0.146 0.000 2.368 190 S HA -0.143 4.327 4.470 -0.000 0.000 0.225 190 S C 1.918 176.419 174.600 -0.165 0.000 1.030 190 S CA 1.004 59.181 58.200 -0.038 0.000 0.999 190 S CB -0.214 63.155 63.200 0.282 0.000 0.844 190 S HN 0.368 nan 8.310 nan 0.000 0.459 191 K N 1.065 121.409 120.400 -0.092 0.000 2.057 191 K HA 0.014 4.334 4.320 -0.000 0.000 0.207 191 K C 2.121 178.625 176.600 -0.159 0.000 1.049 191 K CA 0.834 57.071 56.287 -0.084 0.000 0.931 191 K CB -0.905 31.577 32.500 -0.031 0.000 0.714 191 K HN 0.272 nan 8.250 nan 0.000 0.440 192 V N 1.849 121.627 119.914 -0.228 0.000 2.358 192 V HA -0.162 3.958 4.120 -0.000 0.000 0.246 192 V C 2.080 177.968 176.094 -0.344 0.000 1.047 192 V CA 1.518 63.671 62.300 -0.245 0.000 1.035 192 V CB -0.232 31.437 31.823 -0.255 0.000 0.658 192 V HN 0.219 nan 8.190 nan 0.000 0.452 193 K N -0.205 119.821 120.400 -0.623 0.000 2.400 193 K HA 0.197 4.517 4.320 -0.000 0.000 0.194 193 K C 1.428 177.629 176.600 -0.666 0.000 1.033 193 K CA 0.862 56.645 56.287 -0.840 0.000 1.021 193 K CB 0.244 31.633 32.500 -1.853 0.000 0.808 193 K HN 0.571 nan 8.250 nan 0.000 0.505 194 G N 1.588 110.120 108.800 -0.446 0.000 2.171 194 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.238 194 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.238 194 G C -0.457 174.466 174.900 0.039 0.000 1.039 194 G CA -0.260 44.746 45.100 -0.157 0.000 0.759 194 G HN 0.053 nan 8.290 nan 0.000 0.501 195 W N 0.033 121.380 121.300 0.078 0.000 2.436 195 W HA 0.661 5.321 4.660 -0.000 0.000 0.347 195 W C 0.590 177.173 176.519 0.106 0.000 1.136 195 W CA -1.474 55.942 57.345 0.120 0.000 1.286 195 W CB 0.775 30.396 29.460 0.268 0.000 1.253 195 W HN -0.029 nan 8.180 nan 0.000 0.617 196 K N 1.765 122.356 120.400 0.318 0.000 2.281 196 K HA 0.462 4.782 4.320 -0.000 0.000 0.272 196 K C -0.392 176.348 176.600 0.233 0.000 1.048 196 K CA -0.100 56.305 56.287 0.196 0.000 0.898 196 K CB 1.192 33.752 32.500 0.100 0.000 1.128 196 K HN 0.225 nan 8.250 nan 0.000 0.460 197 S N 1.025 116.875 115.700 0.251 0.000 2.634 197 S HA 0.877 5.347 4.470 -0.000 0.000 0.296 197 S C -1.127 173.612 174.600 0.232 0.000 1.104 197 S CA -0.872 57.510 58.200 0.304 0.000 0.920 197 S CB 2.041 65.499 63.200 0.430 0.000 1.111 197 S HN 0.700 nan 8.310 nan 0.000 0.493 198 A N 0.733 123.728 122.820 0.292 0.000 2.586 198 A HA 0.861 5.181 4.320 -0.000 0.000 0.290 198 A C -1.222 176.559 177.584 0.329 0.000 1.086 198 A CA -0.724 51.466 52.037 0.254 0.000 0.665 198 A CB 1.417 20.477 19.000 0.100 0.000 1.279 198 A HN 0.609 nan 8.150 nan 0.000 0.423 199 T N 0.155 114.892 114.554 0.306 0.000 2.956 199 T HA 0.614 4.964 4.350 -0.000 0.000 0.312 199 T C -1.447 173.348 174.700 0.158 0.000 1.151 199 T CA -0.365 61.881 62.100 0.243 0.000 1.024 199 T CB 1.642 70.654 68.868 0.239 0.000 1.140 199 T HN 0.979 nan 8.240 nan 0.000 0.473 200 V N 3.857 123.871 119.914 0.168 0.000 2.638 200 V HA 0.616 4.736 4.120 -0.000 0.000 0.306 200 V C -0.865 175.405 176.094 0.294 0.000 1.052 200 V CA -0.773 61.606 62.300 0.132 0.000 0.885 200 V CB 1.793 33.630 31.823 0.022 0.000 0.999 200 V HN 0.693 nan 8.190 nan 0.000 0.424 201 L N 4.367 125.735 121.223 0.242 0.000 2.354 201 L HA 0.706 5.046 4.340 -0.000 0.000 0.269 201 L C -0.697 176.332 176.870 0.265 0.000 1.005 201 L CA -1.055 53.911 54.840 0.209 0.000 0.819 201 L CB 2.303 44.437 42.059 0.126 0.000 1.311 201 L HN 0.311 nan 8.230 nan 0.000 0.423 202 V N 2.677 122.682 119.914 0.153 0.000 2.407 202 V HA 0.228 4.348 4.120 -0.000 0.000 0.278 202 V C 0.184 176.292 176.094 0.023 0.000 1.037 202 V CA -0.703 61.663 62.300 0.109 0.000 0.900 202 V CB 1.766 33.613 31.823 0.040 0.000 0.983 202 V HN 0.409 nan 8.190 nan 0.000 0.459 203 V N 5.253 125.162 119.914 -0.008 0.000 2.439 203 V HA 0.120 4.240 4.120 -0.000 0.000 0.271 203 V C 1.219 177.301 176.094 -0.020 0.000 1.040 203 V CA 0.725 63.021 62.300 -0.006 0.000 1.002 203 V CB 0.967 32.787 31.823 -0.006 0.000 1.000 203 V HN 1.113 nan 8.190 nan 0.000 0.477 204 S N 1.827 117.523 115.700 -0.008 0.000 2.523 204 S HA 0.192 4.662 4.470 -0.000 0.000 0.217 204 S C 0.235 174.835 174.600 -0.000 0.000 0.996 204 S CA -0.064 58.132 58.200 -0.006 0.000 0.921 204 S CB 0.087 63.286 63.200 -0.000 0.000 0.829 204 S HN 0.882 nan 8.310 nan 0.000 0.495 205 D N 0.066 120.464 120.400 -0.003 0.000 2.653 205 D HA 0.233 4.873 4.640 -0.000 0.000 0.258 205 D C -1.928 174.362 176.300 -0.017 0.000 1.252 205 D CA -0.537 53.460 54.000 -0.006 0.000 0.777 205 D CB 0.634 41.434 40.800 -0.001 0.000 1.339 205 D HN 0.005 nan 8.370 nan 0.000 0.422 206 N N 0.970 119.657 118.700 -0.022 0.000 2.504 206 N HA 0.240 4.980 4.740 -0.000 0.000 0.280 206 N C 0.419 175.913 175.510 -0.026 0.000 1.052 206 N CA -0.484 52.545 53.050 -0.034 0.000 0.887 206 N CB 1.552 40.011 38.487 -0.048 0.000 1.323 206 N HN 0.490 nan 8.380 nan 0.000 0.509 207 L N 1.180 122.393 121.223 -0.016 0.000 2.465 207 L HA 0.173 4.513 4.340 -0.000 0.000 0.224 207 L C 1.252 178.124 176.870 0.004 0.000 1.145 207 L CA 0.378 55.219 54.840 0.002 0.000 0.834 207 L CB -0.270 41.815 42.059 0.043 0.000 0.944 207 L HN 0.448 nan 8.230 nan 0.000 0.451 218 E N 1.796 122.008 120.200 0.021 0.000 2.268 218 E HA -0.143 4.207 4.350 -0.000 0.000 0.195 218 E C 1.974 178.589 176.600 0.026 0.000 0.995 218 E CA 1.128 57.542 56.400 0.024 0.000 0.836 218 E CB 0.099 29.811 29.700 0.020 0.000 0.763 218 E HN 0.273 nan 8.360 nan 0.000 0.491 219 L N 1.308 122.543 121.223 0.020 0.000 2.307 219 L HA 0.060 4.400 4.340 -0.000 0.000 0.211 219 L C 2.105 178.994 176.870 0.032 0.000 1.099 219 L CA 1.566 56.416 54.840 0.017 0.000 0.816 219 L CB -0.089 41.974 42.059 0.006 0.000 0.952 219 L HN 0.093 nan 8.230 nan 0.000 0.455 220 E N -0.848 119.372 120.200 0.032 0.000 2.358 220 E HA -0.173 4.177 4.350 -0.000 0.000 0.195 220 E C 1.902 178.540 176.600 0.063 0.000 1.010 220 E CA 0.234 56.658 56.400 0.041 0.000 0.856 220 E CB 0.155 29.872 29.700 0.027 0.000 0.795 220 E HN 0.373 nan 8.360 nan 0.000 0.504 221 K N 0.173 120.612 120.400 0.064 0.000 2.098 221 K HA -0.046 4.274 4.320 -0.000 0.000 0.203 221 K C 2.185 178.860 176.600 0.125 0.000 1.051 221 K CA 0.946 57.280 56.287 0.079 0.000 0.957 221 K CB -0.093 32.444 32.500 0.062 0.000 0.738 221 K HN -0.013 nan 8.250 nan 0.000 0.447 222 S N 0.486 116.261 115.700 0.124 0.000 2.368 222 S HA -0.099 4.371 4.470 -0.000 0.000 0.225 222 S C 2.010 176.808 174.600 0.330 0.000 1.030 222 S CA 1.366 59.679 58.200 0.189 0.000 0.999 222 S CB -0.169 63.058 63.200 0.045 0.000 0.844 222 S HN 0.161 nan 8.310 nan 0.000 0.459 223 V N 2.441 122.493 119.914 0.230 0.000 2.295 223 V HA -0.176 3.944 4.120 -0.000 0.000 0.246 223 V C 2.665 178.956 176.094 0.328 0.000 1.049 223 V CA 1.861 64.330 62.300 0.281 0.000 1.024 223 V CB -0.578 31.312 31.823 0.111 0.000 0.648 223 V HN 0.495 nan 8.190 nan 0.000 0.447 224 M N -0.381 119.336 119.600 0.195 0.000 2.080 224 M HA -0.189 4.291 4.480 -0.000 0.000 0.260 224 M C 2.055 178.418 176.300 0.105 0.000 1.068 224 M CA 1.847 57.227 55.300 0.134 0.000 1.109 224 M CB -1.370 31.281 32.600 0.085 0.000 1.342 224 M HN 0.377 nan 8.290 nan 0.000 0.405 225 D N -0.150 120.326 120.400 0.128 0.000 2.097 225 D HA -0.095 4.545 4.640 -0.000 0.000 0.195 225 D C 1.985 178.235 176.300 -0.083 0.000 0.989 225 D CA 1.734 55.766 54.000 0.052 0.000 0.827 225 D CB -0.601 40.274 40.800 0.125 0.000 0.966 225 D HN 0.457 nan 8.370 nan 0.000 0.456 226 G N 0.738 109.561 108.800 0.038 0.000 2.422 226 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.218 226 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.218 226 G C 1.717 176.357 174.900 -0.435 0.000 1.146 226 G CA 1.218 46.173 45.100 -0.242 0.000 0.769 226 G HN 0.394 nan 8.290 nan 0.000 0.547 227 A N 0.789 123.466 122.820 -0.240 0.000 1.933 227 A HA -0.019 4.301 4.320 -0.000 0.000 0.218 227 A C 2.297 179.673 177.584 -0.348 0.000 1.175 227 A CA 1.983 53.801 52.037 -0.365 0.000 0.628 227 A CB -0.340 18.649 19.000 -0.017 0.000 0.814 227 A HN 0.393 nan 8.150 nan 0.000 0.444 228 K N -0.352 119.898 120.400 -0.249 0.000 2.057 228 K HA -0.067 4.253 4.320 -0.000 0.000 0.207 228 K C 2.340 178.776 176.600 -0.275 0.000 1.049 228 K CA 1.155 57.328 56.287 -0.190 0.000 0.931 228 K CB -0.335 32.115 32.500 -0.084 0.000 0.714 228 K HN 0.443 nan 8.250 nan 0.000 0.440 229 A N 0.985 123.527 122.820 -0.462 0.000 1.902 229 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 229 A C 2.376 179.726 177.584 -0.389 0.000 1.181 229 A CA 1.496 53.183 52.037 -0.584 0.000 0.623 229 A CB -0.710 17.468 19.000 -1.371 0.000 0.818 229 A HN 0.075 nan 8.150 nan 0.000 0.443 230 V N 0.124 119.807 119.914 -0.384 0.000 2.295 230 V HA -0.265 3.855 4.120 -0.000 0.000 0.246 230 V C 2.557 178.498 176.094 -0.256 0.000 1.049 230 V CA 2.008 64.165 62.300 -0.239 0.000 1.024 230 V CB -0.797 30.818 31.823 -0.347 0.000 0.648 230 V HN 0.570 nan 8.190 nan 0.000 0.447 231 L N -0.216 120.769 121.223 -0.397 0.000 2.131 231 L HA -0.174 4.166 4.340 -0.000 0.000 0.210 231 L C 2.342 179.023 176.870 -0.316 0.000 1.092 231 L CA 1.355 55.843 54.840 -0.588 0.000 0.759 231 L CB -0.733 40.534 42.059 -1.321 0.000 0.903 231 L HN 0.354 nan 8.230 nan 0.000 0.435 232 D N -0.626 119.711 120.400 -0.104 0.000 2.144 232 D HA -0.145 4.495 4.640 -0.000 0.000 0.199 232 D C 2.173 178.478 176.300 0.007 0.000 0.984 232 D CA 1.606 55.660 54.000 0.091 0.000 0.834 232 D CB -0.178 40.635 40.800 0.021 0.000 0.955 232 D HN 0.256 nan 8.370 nan 0.000 0.465 233 T N 1.106 115.627 114.554 -0.054 0.000 2.737 233 T HA -0.028 4.322 4.350 -0.000 0.000 0.265 233 T C 2.202 176.880 174.700 -0.037 0.000 1.038 233 T CA 0.421 62.496 62.100 -0.041 0.000 1.144 233 T CB -0.213 68.632 68.868 -0.038 0.000 0.866 233 T HN 0.113 nan 8.240 nan 0.000 0.434 234 L N 1.328 122.515 121.223 -0.060 0.000 2.201 234 L HA -0.049 4.291 4.340 -0.000 0.000 0.212 234 L C 2.423 179.278 176.870 -0.024 0.000 1.105 234 L CA 1.296 56.104 54.840 -0.054 0.000 0.775 234 L CB -0.621 41.387 42.059 -0.084 0.000 0.913 234 L HN 0.426 nan 8.230 nan 0.000 0.440 235 T N -4.251 110.311 114.554 0.013 0.000 3.186 235 T HA 0.155 4.505 4.350 -0.000 0.000 0.257 235 T C 0.769 175.491 174.700 0.037 0.000 1.029 235 T CA -0.113 62.019 62.100 0.054 0.000 0.916 235 T CB -0.128 68.839 68.868 0.165 0.000 1.041 235 T HN 0.229 nan 8.240 nan 0.000 0.562 236 S N 0.000 115.708 115.700 0.013 0.000 2.498 236 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 236 S CA 0.000 58.202 58.200 0.003 0.000 1.107 236 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 236 S HN 0.000 nan 8.310 nan 0.000 0.517